Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 19 5 2519 1505 227 Max 28 20 6 2530 1530 244 Sum 1967 1389 397 181597 109101 16795 bravais-lattice index = 14 lattice parameter (alat) = 5.3734 a.u. unit-cell volume = 1878.6275 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.373436 celldm(2)= 2.667136 celldm(3)= 4.539828 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.667136 0.000000 ) a(3) = ( 0.000000 0.000000 4.539828 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.374934 -0.000000 ) b(3) = ( 0.000000 0.000000 0.220273 ) PseudoPot. # 1 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2699138 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2699138 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2699138 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2699138 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.0000000 0.0734242), wk = 0.0246914 k( 3) = ( 0.0000000 0.1249780 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1249780 0.0734242), wk = 0.0493827 k( 5) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0246914 k( 6) = ( 0.1111111 -0.0000000 0.0734242), wk = 0.0493827 k( 7) = ( 0.1111111 0.1249780 -0.0000000), wk = 0.0493827 k( 8) = ( 0.1111111 0.1249780 0.0734242), wk = 0.0987654 k( 9) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0246914 k( 10) = ( 0.2222222 -0.0000000 0.0734242), wk = 0.0493827 k( 11) = ( 0.2222222 0.1249780 -0.0000000), wk = 0.0493827 k( 12) = ( 0.2222222 0.1249780 0.0734242), wk = 0.0987654 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0246914 k( 14) = ( 0.3333333 -0.0000000 0.0734242), wk = 0.0493827 k( 15) = ( 0.3333333 0.1249780 -0.0000000), wk = 0.0493827 k( 16) = ( 0.3333333 0.1249780 0.0734242), wk = 0.0987654 k( 17) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0246914 k( 18) = ( 0.4444444 -0.0000000 0.0734242), wk = 0.0493827 k( 19) = ( 0.4444444 0.1249780 -0.0000000), wk = 0.0493827 k( 20) = ( 0.4444444 0.1249780 0.0734242), wk = 0.0987654 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0246914 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 5) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0246914 k( 6) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0493827 k( 7) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 8) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 9) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0246914 k( 10) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0493827 k( 11) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 12) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 13) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0246914 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0493827 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0246914 k( 18) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0493827 k( 19) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0493827 k( 20) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0987654 Dense grid: 181597 G-vectors FFT dimensions: ( 32, 81, 144) Smooth grid: 109101 G-vectors FFT dimensions: ( 25, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 410, 42) NL pseudopotentials 0.21 Mb ( 205, 68) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2521) G-vector shells 0.01 Mb ( 1274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 410, 168) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.09 Mb ( 68, 2, 42) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 33.99970, renormalised to 34.00000 Starting wfc are 40 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 22.8 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 3.6 negative rho (up, down): 3.509E-08 0.000E+00 total cpu time spent up to now is 8.2 secs total energy = -449.73245238 Ry Harris-Foulkes estimate = -449.77328286 Ry estimated scf accuracy < 0.05901390 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 3.5 negative rho (up, down): 1.854E-08 0.000E+00 total cpu time spent up to now is 11.5 secs total energy = -449.72737237 Ry Harris-Foulkes estimate = -449.78857507 Ry estimated scf accuracy < 0.16013670 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.1 negative rho (up, down): 1.097E-08 0.000E+00 total cpu time spent up to now is 14.2 secs total energy = -449.75745285 Ry Harris-Foulkes estimate = -449.75907610 Ry estimated scf accuracy < 0.00563390 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 3.7 negative rho (up, down): 1.205E-08 0.000E+00 total cpu time spent up to now is 16.9 secs total energy = -449.75756325 Ry Harris-Foulkes estimate = -449.75787895 Ry estimated scf accuracy < 0.00173497 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.5 negative rho (up, down): 1.363E-08 0.000E+00 total cpu time spent up to now is 19.6 secs total energy = -449.75728421 Ry Harris-Foulkes estimate = -449.75767907 Ry estimated scf accuracy < 0.00094909 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 3.6 total cpu time spent up to now is 22.5 secs total energy = -449.75744393 Ry Harris-Foulkes estimate = -449.75744551 Ry estimated scf accuracy < 0.00000695 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.6 total cpu time spent up to now is 25.2 secs total energy = -449.75744422 Ry Harris-Foulkes estimate = -449.75744530 Ry estimated scf accuracy < 0.00000265 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 1.9 total cpu time spent up to now is 27.6 secs total energy = -449.75744470 Ry Harris-Foulkes estimate = -449.75744476 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 1.6 total cpu time spent up to now is 29.9 secs total energy = -449.75744469 Ry Harris-Foulkes estimate = -449.75744472 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 1.2 total cpu time spent up to now is 32.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13689 PWs) bands (ev): -93.1121 -93.1121 -93.1121 -93.1121 -59.9492 -59.9492 -59.9491 -59.9491 -46.4258 -46.4258 -46.4258 -46.4258 -46.3913 -46.3913 -46.3913 -46.3913 -6.2870 -6.2870 -6.2832 -6.2832 -3.7373 -3.7373 -3.7347 -3.7347 -3.5784 -3.5784 -3.5331 -3.5331 -2.7252 -2.7252 -2.7201 -2.7201 -2.0222 -2.0222 -2.0158 -2.0158 -1.5111 -1.5111 -1.5107 -1.5107 0.4375 0.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0734 ( 13704 PWs) bands (ev): -93.1121 -93.1121 -93.1121 -93.1121 -59.9492 -59.9492 -59.9491 -59.9491 -46.4258 -46.4258 -46.4258 -46.4258 -46.3913 -46.3913 -46.3913 -46.3913 -6.2861 -6.2861 -6.2841 -6.2841 -3.7367 -3.7367 -3.7354 -3.7354 -3.5674 -3.5674 -3.5448 -3.5448 -2.7239 -2.7239 -2.7214 -2.7214 -2.0207 -2.0207 -2.0176 -2.0176 -1.5110 -1.5110 -1.5108 -1.5108 0.5448 0.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 13672 PWs) bands (ev): -93.1121 -93.1121 -93.1121 -93.1121 -59.9491 -59.9491 -59.9491 -59.9491 -46.4258 -46.4258 -46.4258 -46.4258 -46.3913 -46.3913 -46.3913 -46.3913 -6.2858 -6.2858 -6.2826 -6.2826 -3.7364 -3.7364 -3.7340 -3.7340 -3.5613 -3.5613 -3.5260 -3.5260 -2.7231 -2.7231 -2.7195 -2.7195 -2.0195 -2.0195 -2.0148 -2.0148 -1.5109 -1.5109 -1.5106 -1.5106 0.4760 0.4766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.0734 ( 13682 PWs) bands (ev): -93.1121 -93.1121 -93.1121 -93.1121 -59.9491 -59.9491 -59.9491 -59.9491 -46.4258 -46.4258 -46.4258 -46.4258 -46.3913 -46.3913 -46.3913 -46.3913 -6.2850 -6.2850 -6.2834 -6.2834 -3.7358 -3.7358 -3.7346 -3.7346 -3.5526 -3.5526 -3.5350 -3.5350 -2.7222 -2.7222 -2.7204 -2.7204 -2.0184 -2.0184 -2.0161 -2.0161 -1.5108 -1.5108 -1.5107 -1.5107 0.4938 0.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 13703 PWs) bands (ev): -93.1108 -93.1108 -93.1107 -93.1107 -59.9535 -59.9535 -59.9535 -59.9535 -46.4503 -46.4503 -46.4503 -46.4503 -46.3877 -46.3877 -46.3877 -46.3877 -5.8373 -5.8373 -5.8332 -5.8332 -3.7126 -3.7126 -3.7104 -3.7104 -3.5136 -3.5136 -3.4749 -3.4749 -2.6677 -2.6677 -2.6632 -2.6632 -2.3844 -2.3844 -2.3788 -2.3788 -1.9314 -1.9314 -1.9266 -1.9266 0.8852 0.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9228 0.9228 0.8878 0.8878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.0734 ( 13699 PWs) bands (ev): -93.1108 -93.1108 -93.1108 -93.1108 -59.9535 -59.9535 -59.9535 -59.9535 -46.4503 -46.4503 -46.4503 -46.4503 -46.3877 -46.3877 -46.3877 -46.3877 -5.8363 -5.8363 -5.8342 -5.8342 -3.7121 -3.7121 -3.7109 -3.7109 -3.5042 -3.5042 -3.4848 -3.4848 -2.6666 -2.6666 -2.6643 -2.6643 -2.3831 -2.3831 -2.3803 -2.3803 -1.9301 -1.9301 -1.9277 -1.9277 0.9982 0.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9159 0.9159 0.8985 0.8985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1250-0.0000 ( 13694 PWs) bands (ev): -93.1108 -93.1108 -93.1107 -93.1107 -59.9535 -59.9535 -59.9535 -59.9535 -46.4503 -46.4503 -46.4503 -46.4503 -46.3877 -46.3877 -46.3877 -46.3877 -5.8360 -5.8360 -5.8325 -5.8325 -3.7118 -3.7118 -3.7099 -3.7099 -3.4991 -3.4991 -3.4689 -3.4689 -2.6659 -2.6659 -2.6625 -2.6625 -2.3822 -2.3822 -2.3778 -2.3778 -1.9320 -1.9320 -1.9285 -1.9285 0.9328 0.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.9105 0.8804 0.8804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1250 0.0734 ( 13685 PWs) bands (ev): -93.1108 -93.1108 -93.1107 -93.1107 -59.9535 -59.9535 -59.9535 -59.9535 -46.4503 -46.4503 -46.4503 -46.4503 -46.3877 -46.3877 -46.3877 -46.3877 -5.8351 -5.8351 -5.8334 -5.8334 -3.7114 -3.7114 -3.7103 -3.7103 -3.4917 -3.4917 -3.4765 -3.4765 -2.6650 -2.6650 -2.6633 -2.6633 -2.3812 -2.3812 -2.3790 -2.3790 -1.9311 -1.9311 -1.9294 -1.9294 0.9458 0.9461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9043 0.9043 0.8892 0.8892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 13649 PWs) bands (ev): -93.1073 -93.1073 -93.1073 -93.1073 -59.9645 -59.9645 -59.9645 -59.9645 -46.5117 -46.5117 -46.5117 -46.5117 -46.3785 -46.3785 -46.3785 -46.3785 -4.5817 -4.5817 -4.5782 -4.5782 -3.7050 -3.7050 -3.7040 -3.7040 -3.5448 -3.5448 -3.5314 -3.5314 -2.7528 -2.7528 -2.7282 -2.7282 -2.6321 -2.6321 -2.6288 -2.6288 -2.5184 -2.5184 -2.5147 -2.5147 1.8500 1.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2222-0.0000 0.0734 ( 13661 PWs) bands (ev): -93.1073 -93.1073 -93.1073 -93.1073 -59.9645 -59.9645 -59.9645 -59.9645 -46.5117 -46.5117 -46.5117 -46.5117 -46.3785 -46.3785 -46.3785 -46.3785 -4.5808 -4.5808 -4.5790 -4.5790 -3.7047 -3.7047 -3.7043 -3.7043 -3.5414 -3.5414 -3.5347 -3.5347 -2.7469 -2.7469 -2.7346 -2.7346 -2.6312 -2.6312 -2.6296 -2.6296 -2.5175 -2.5175 -2.5156 -2.5156 1.9753 1.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2222 0.1250-0.0000 ( 13686 PWs) bands (ev): -93.1073 -93.1073 -93.1073 -93.1073 -59.9646 -59.9646 -59.9645 -59.9645 -46.5117 -46.5117 -46.5117 -46.5117 -46.3785 -46.3785 -46.3785 -46.3785 -4.5805 -4.5805 -4.5777 -4.5777 -3.7047 -3.7047 -3.7039 -3.7039 -3.5399 -3.5399 -3.5294 -3.5294 -2.7438 -2.7438 -2.7240 -2.7240 -2.6327 -2.6327 -2.6300 -2.6300 -2.5170 -2.5170 -2.5144 -2.5144 1.9188 1.9189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.2222 0.1250 0.0734 ( 13670 PWs) bands (ev): -93.1073 -93.1073 -93.1073 -93.1073 -59.9645 -59.9645 -59.9645 -59.9645 -46.5117 -46.5117 -46.5117 -46.5117 -46.3785 -46.3785 -46.3785 -46.3785 -4.5798 -4.5798 -4.5783 -4.5783 -3.7045 -3.7045 -3.7041 -3.7041 -3.5373 -3.5373 -3.5320 -3.5320 -2.7391 -2.7391 -2.7292 -2.7292 -2.6320 -2.6320 -2.6306 -2.6306 -2.5163 -2.5163 -2.5149 -2.5149 1.9207 1.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13629 PWs) bands (ev): -93.1034 -93.1034 -93.1034 -93.1034 -59.9772 -59.9772 -59.9771 -59.9771 -46.5805 -46.5805 -46.5805 -46.5805 -46.3681 -46.3681 -46.3681 -46.3681 -4.2144 -4.2144 -4.2131 -4.2131 -3.9191 -3.9191 -3.9182 -3.9182 -2.9763 -2.9763 -2.9762 -2.9762 -2.5821 -2.5821 -2.5761 -2.5761 -2.3419 -2.3419 -2.3399 -2.3399 -2.3044 -2.3044 -2.2713 -2.2713 3.1007 3.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3445 0.3445 0.3120 0.3120 0.0323 0.0323 0.0029 0.0029 0.0000 0.0000 k = 0.3333-0.0000 0.0734 ( 13633 PWs) bands (ev): -93.1034 -93.1034 -93.1034 -93.1034 -59.9771 -59.9771 -59.9771 -59.9771 -46.5805 -46.5805 -46.5805 -46.5805 -46.3681 -46.3681 -46.3681 -46.3681 -4.2141 -4.2141 -4.2134 -4.2134 -3.9189 -3.9189 -3.9184 -3.9184 -2.9763 -2.9763 -2.9762 -2.9762 -2.5805 -2.5805 -2.5775 -2.5775 -2.3413 -2.3413 -2.3404 -2.3404 -2.2964 -2.2964 -2.2799 -2.2799 3.2287 3.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3347 0.3347 0.3200 0.3200 0.0182 0.0182 0.0055 0.0055 0.0000 0.0000 k = 0.3333 0.1250-0.0000 ( 13656 PWs) bands (ev): -93.1034 -93.1034 -93.1034 -93.1034 -59.9772 -59.9772 -59.9771 -59.9771 -46.5805 -46.5805 -46.5805 -46.5805 -46.3681 -46.3681 -46.3681 -46.3681 -4.2147 -4.2147 -4.2135 -4.2135 -3.9193 -3.9193 -3.9185 -3.9185 -2.9764 -2.9764 -2.9762 -2.9762 -2.5799 -2.5799 -2.5753 -2.5753 -2.3413 -2.3413 -2.3393 -2.3393 -2.2925 -2.2925 -2.2664 -2.2664 3.1778 3.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3353 0.3353 0.3031 0.3031 0.0138 0.0138 0.0020 0.0020 0.0000 0.0000 k = 0.3333 0.1250 0.0734 ( 13636 PWs) bands (ev): -93.1034 -93.1034 -93.1034 -93.1034 -59.9772 -59.9772 -59.9771 -59.9771 -46.5805 -46.5805 -46.5805 -46.5805 -46.3681 -46.3681 -46.3681 -46.3681 -4.2144 -4.2144 -4.2138 -4.2138 -3.9191 -3.9191 -3.9187 -3.9187 -2.9763 -2.9763 -2.9762 -2.9762 -2.5787 -2.5787 -2.5764 -2.5764 -2.3408 -2.3408 -2.3398 -2.3398 -2.2861 -2.2861 -2.2731 -2.2731 3.1743 3.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3264 0.3264 0.3103 0.3103 0.0086 0.0086 0.0033 0.0033 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 13577 PWs) bands (ev): -93.1008 -93.1008 -93.1008 -93.1008 -59.9854 -59.9854 -59.9853 -59.9853 -46.6249 -46.6249 -46.6248 -46.6248 -46.3613 -46.3613 -46.3612 -46.3612 -4.5194 -4.5194 -4.5184 -4.5184 -4.1875 -4.1875 -4.1865 -4.1865 -3.0020 -3.0020 -3.0015 -3.0015 -2.3041 -2.3041 -2.2931 -2.2931 -2.2222 -2.2222 -2.2207 -2.2207 0.1257 0.1257 0.1584 0.1584 3.5217 3.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0316 0.0316 0.0144 0.0144 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.0734 ( 13599 PWs) bands (ev): -93.1008 -93.1008 -93.1008 -93.1008 -59.9854 -59.9854 -59.9854 -59.9854 -46.6249 -46.6249 -46.6249 -46.6249 -46.3613 -46.3613 -46.3612 -46.3612 -4.5191 -4.5191 -4.5186 -4.5186 -4.1872 -4.1872 -4.1867 -4.1867 -3.0019 -3.0019 -3.0016 -3.0016 -2.3013 -2.3013 -2.2959 -2.2959 -2.2219 -2.2219 -2.2211 -2.2211 0.1337 0.1337 0.1500 0.1500 3.5363 3.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0260 0.0260 0.0175 0.0175 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1250-0.0000 ( 13597 PWs) bands (ev): -93.1008 -93.1008 -93.1008 -93.1008 -59.9854 -59.9854 -59.9854 -59.9854 -46.6249 -46.6249 -46.6248 -46.6248 -46.3613 -46.3613 -46.3612 -46.3612 -4.5195 -4.5195 -4.5187 -4.5187 -4.1877 -4.1877 -4.1868 -4.1868 -3.0019 -3.0019 -3.0015 -3.0015 -2.3006 -2.3006 -2.2914 -2.2914 -2.2218 -2.2218 -2.2206 -2.2206 0.1380 0.1380 0.1636 0.1636 3.5474 3.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0246 0.0246 0.0127 0.0127 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1250 0.0734 ( 13597 PWs) bands (ev): -93.1008 -93.1008 -93.1008 -93.1008 -59.9854 -59.9854 -59.9854 -59.9854 -46.6249 -46.6249 -46.6249 -46.6249 -46.3612 -46.3612 -46.3612 -46.3612 -4.5193 -4.5193 -4.5189 -4.5189 -4.1875 -4.1875 -4.1870 -4.1870 -3.0017 -3.0017 -3.0016 -3.0016 -2.2983 -2.2983 -2.2937 -2.2937 -2.2214 -2.2214 -2.2208 -2.2208 0.1443 0.1443 0.1571 0.1571 3.5586 3.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0209 0.0209 0.0150 0.0150 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.3506 ev ! total energy = -449.75744470 Ry Harris-Foulkes estimate = -449.75744470 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -502.27426297 Ry hartree contribution = 242.48406311 Ry xc contribution = -75.59463368 Ry ewald contribution = -114.37163559 Ry smearing contrib. (-TS) = -0.00097557 Ry convergence has been achieved in 10 iterations Writing output data file Ir.save init_run : 1.01s CPU 1.12s WALL ( 1 calls) electrons : 29.15s CPU 29.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 0.81s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.14s CPU 24.58s WALL ( 11 calls) sum_band : 4.41s CPU 4.49s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.50s CPU 0.51s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 460 calls) cegterg : 23.27s CPU 23.57s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.45s WALL ( 220 calls) addusdens : 0.37s CPU 0.38s WALL ( 11 calls) Called by *egterg: h_psi : 16.12s CPU 16.36s WALL ( 906 calls) s_psi : 0.33s CPU 0.32s WALL ( 906 calls) g_psi : 0.01s CPU 0.03s WALL ( 666 calls) cdiaghg : 5.32s CPU 5.38s WALL ( 866 calls) cegterg:over : 0.66s CPU 0.67s WALL ( 666 calls) cegterg:upda : 0.62s CPU 0.58s WALL ( 666 calls) cegterg:last : 0.21s CPU 0.22s WALL ( 220 calls) cdiaghg:chol : 0.25s CPU 0.25s WALL ( 866 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 866 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 1732 calls) Called by h_psi: h_psi:vloc : 15.22s CPU 15.46s WALL ( 906 calls) h_psi:vnl : 0.86s CPU 0.86s WALL ( 906 calls) add_vuspsi : 0.43s CPU 0.41s WALL ( 906 calls) General routines calbec : 0.54s CPU 0.59s WALL ( 1126 calls) fft : 0.13s CPU 0.14s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 17.85s CPU 18.12s WALL ( 105564 calls) interpolate : 0.05s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 11.84s CPU 11.66s WALL ( 105987 calls) PWSCF : 33.39s CPU 35.27s WALL This run was terminated on: 5:34:19 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=